1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

C22H24FNO6 — CID 4782414

IUPAC1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
SMILESCOc1cc(C(=O)OC(C)c2ccc(F)cc2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C22H24FNO6/c1-15(16-3-6-18(23)7-4-16)30-22(26)17-5-8-19(20(13-17)27-2)29-14-21(25)24-9-11-28-12-10-24/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyNRNROFMBCXXJHI-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.99
Rot. Bonds7

About 1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (PubChem CID 4782414) has the molecular formula C22H24FNO6 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
PubChem CID4782414
Molecular FormulaC22H24FNO6
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
SMILESCOc1cc(C(=O)OC(C)c2ccc(F)cc2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C22H24FNO6/c1-15(16-3-6-18(23)7-4-16)30-22(26)17-5-8-19(20(13-17)27-2)29-14-21(25)24-9-11-28-12-10-24/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyNRNROFMBCXXJHI-UHFFFAOYSA-N
XLogP2.99
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The IUPAC name of 1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (CID 4782414) is 1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The canonical SMILES for 1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is COc1cc(C(=O)OC(C)c2ccc(F)cc2)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The InChIKey is NRNROFMBCXXJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO6/c1-15(16-3-6-18(23)7-4-16)30-22(26)17-5-8-19(20(13-17)27-2)29-14-21(25)24-9-11-28-12-10-24/h3-8,13,15H,9-12,14H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate has a molecular weight of 417.43 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is sourced from PubChem (CID 4782414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).